3-(3,5-dicyclohexyl-4-hydroxyphenyl)prop-2-ynoic acid

C21H26O3 — CID 141043472

IUPAC3-(3,5-dicyclohexyl-4-hydroxyphenyl)prop-2-ynoic acid
SMILESO=C(O)C#Cc1cc(C2CCCCC2)c(O)c(C2CCCCC2)c1
InChIInChI=1S/C21H26O3/c22-20(23)12-11-15-13-18(16-7-3-1-4-8-16)21(24)19(14-15)17-9-5-2-6-10-17/h13-14,16-17,24H,1-10H2,(H,22,23)
InChIKeyTZIPCRYZTMHCAN-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.92
Rot. Bonds2

About 3-(3,5-dicyclohexyl-4-hydroxyphenyl)prop-2-ynoic acid

3-(3,5-dicyclohexyl-4-hydroxyphenyl)prop-2-ynoic acid (PubChem CID 141043472) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 3-(3,5-dicyclohexyl-4-hydroxyphenyl)prop-2-ynoic acid.

Molecular Properties

Compound Name3-(3,5-dicyclohexyl-4-hydroxyphenyl)prop-2-ynoic acid
PubChem CID141043472
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name3-(3,5-dicyclohexyl-4-hydroxyphenyl)prop-2-ynoic acid
SMILESO=C(O)C#Cc1cc(C2CCCCC2)c(O)c(C2CCCCC2)c1
InChIInChI=1S/C21H26O3/c22-20(23)12-11-15-13-18(16-7-3-1-4-8-16)21(24)19(14-15)17-9-5-2-6-10-17/h13-14,16-17,24H,1-10H2,(H,22,23)
InChIKeyTZIPCRYZTMHCAN-UHFFFAOYSA-N
XLogP4.92
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dicyclohexyl-4-hydroxyphenyl)prop-2-ynoic acid?
The IUPAC name of 3-(3,5-dicyclohexyl-4-hydroxyphenyl)prop-2-ynoic acid (CID 141043472) is 3-(3,5-dicyclohexyl-4-hydroxyphenyl)prop-2-ynoic acid.
What is the SMILES notation for 3-(3,5-dicyclohexyl-4-hydroxyphenyl)prop-2-ynoic acid?
The canonical SMILES for 3-(3,5-dicyclohexyl-4-hydroxyphenyl)prop-2-ynoic acid is O=C(O)C#Cc1cc(C2CCCCC2)c(O)c(C2CCCCC2)c1.
What is the InChIKey of 3-(3,5-dicyclohexyl-4-hydroxyphenyl)prop-2-ynoic acid?
The InChIKey is TZIPCRYZTMHCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c22-20(23)12-11-15-13-18(16-7-3-1-4-8-16)21(24)19(14-15)17-9-5-2-6-10-17/h13-14,16-17,24H,1-10H2,(H,22,23).
What are the key properties of 3-(3,5-dicyclohexyl-4-hydroxyphenyl)prop-2-ynoic acid?
3-(3,5-dicyclohexyl-4-hydroxyphenyl)prop-2-ynoic acid has a molecular weight of 326.44 g/mol, XLogP of 4.92, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dicyclohexyl-4-hydroxyphenyl)prop-2-ynoic acid is sourced from PubChem (CID 141043472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).